DM gradient for non-hermitain case #3
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obackhouse
reviewed
Feb 20, 2024
dyson/solvers/chempot.py
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| @@ -225,8 +225,13 @@ def gradient(self, x, fock=None, out=None): | |||
| h1 = -np.dot(c[gf.nphys :, gf_occ.naux :].conj().T, c[gf.nphys :, : gf_occ.naux]) | |||
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we probably also need some control over hermiticity here
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before merging this we should probably make sure that the behaviour is sound regarding complex eigenvalues -- should I also don't think that states are necessarily sorted at any point, so the filling might be in the wrong order even just by the real parts -- I guess we should write some unit tests with complex states. |
This reverts commit d60e1b7.
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